material

Cr3Ru
ID:

mp-1272
DOI:

10.17188/1189141

Tags: Chromium ruthenium (3/1)

Material Details

Final Magnetic Moment
0.337 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
0.087 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.087 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
8.59 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Cr + Ru
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 102843 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 193.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 260.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.002 193.2
Cu (mp-30) <1 1 0> <1 1 0> 0.009 333.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.013 333.9
Ni (mp-23) <1 1 1> <1 1 1> 0.014 148.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.016 193.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.023 60.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.024 42.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.034 242.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.035 171.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.038 242.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.046 91.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.057 236.1
C (mp-48) <0 0 1> <1 1 1> 0.059 37.2
BN (mp-984) <0 0 1> <1 1 1> 0.061 148.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.065 128.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.076 37.2
Ag (mp-124) <1 0 0> <1 0 0> 0.079 85.8
TiO2 (mp-390) <1 0 0> <1 1 0> 0.079 333.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.080 21.5
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.080 260.2
Au (mp-81) <1 1 0> <1 1 0> 0.095 273.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.101 111.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.102 91.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.112 193.2
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.120 260.2
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.129 185.9
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.130 242.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.138 193.2
SiC (mp-7631) <1 1 1> <1 1 0> 0.154 242.8
AlN (mp-661) <0 0 1> <1 1 1> 0.159 111.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.159 107.3
C (mp-48) <1 0 1> <1 0 0> 0.182 321.9
AlN (mp-661) <1 1 0> <1 1 0> 0.185 242.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.196 91.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.201 150.2
Al (mp-134) <1 1 1> <1 1 1> 0.207 111.5
Al (mp-134) <1 1 0> <1 1 0> 0.208 91.1
Au (mp-81) <1 0 0> <1 0 0> 0.211 85.8
Ag (mp-124) <1 1 0> <1 1 0> 0.230 273.2
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.240 185.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.242 333.9
SiC (mp-7631) <1 0 0> <1 1 0> 0.276 333.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.297 171.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.315 60.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.317 91.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.331 42.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.331 333.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.345 260.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
411 191 191 0 0 0
191 411 191 0 0 0
191 191 411 0 0 0
0 0 0 87 0 0
0 0 0 0 87 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
3.5 -1.1 -1.1 0 0 0
-1.1 3.5 -1.1 0 0 0
-1.1 -1.1 3.5 0 0 0
0 0 0 11.4 0 0
0 0 0 0 11.4 0
0 0 0 0 0 11.4
Shear Modulus GV
96 GPa
Bulk Modulus KV
264 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
264 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
264 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlV3 (mp-1387) 0.0000 0.000 2
V3Sb (mp-1555) 0.0000 0.000 2
Nb3In (mp-22060) 0.0000 0.032 2
V3Ge (mp-1221) 0.0000 0.000 2
Tl3Au (mp-1080569) 0.0000 0.107 2
Cs (mp-949029) 0.0000 0.047 1
F2 (mp-21848) 0.0000 0.000 1
Rb (mp-974620) 0.0000 0.036 1
Cr (mp-17) 0.0000 0.085 1
W (mp-11334) 0.0000 0.087 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Ru_pv
Final Energy/Atom
-9.4716 eV
Corrected Energy
-75.7731 eV
-75.7731 eV = -75.7731 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 102843
  • 659684
Submitted by
User remarks:
  • Chromium ruthenium (3/1)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)